Structure of PDB 3wce Chain A Binding Site BS01

Receptor Information
>3wce Chain A (length=341) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEDLRFCYDILQAVSRSFAVVIMELDEEMRDAVCIFYLVLRALDTVEDDM
SIPVEFKLRELPKFHEHLHDTTWCMSGVGVGRERELLERYTHVTRAYSRL
GKAYQDVISGICERMANGMCDFLTRKVETKADYDLYCHYVAGLVGHGLTL
LYVSSGLEDVRLADDLTNANHMGLFLQKTNIIRDFYEDICEVPPRVFWPR
EIWEKYTDDLHAFKDELHEAKAVECLNAMVADALVHVPHVVEYLASLRDP
SVFAFSAIPQVMAMATLSLVFNNKDVFHTKVKTTRGATARIFHYSTELQA
TLQMLKTYTLRLAARMNAQDACYDRIEHLVNDAIRAMESHQ
Ligand information
Ligand IDER4
InChIInChI=1S/C25H30N2O3/c1-29-16-5-17-30-24-9-8-21(23(26-24)18-20-6-3-2-4-7-20)10-13-25(28)19-27-14-11-22(25)12-15-27/h2-4,6-9,22,28H,5,11-12,14-19H2,1H3/t25-/m1/s1
InChIKeyHVIKCINYHLGLMN-RUZDIDTESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC4(C#Cc1ccc(OCCCOC)nc1Cc2ccccc2)C3CCN(CC3)C4
CACTVS 3.370COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1
OpenEye OEToolkits 1.7.6COCCCOc1ccc(c(n1)Cc2ccccc2)C#CC3(CN4CCC3CC4)O
CACTVS 3.370COCCCOc1ccc(C#C[C]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1
OpenEye OEToolkits 1.7.6COCCCOc1ccc(c(n1)Cc2ccccc2)C#C[C@]3(CN4CCC3CC4)O
FormulaC25 H30 N2 O3
Name(3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol
ChEMBLCHEMBL258503
DrugBank
ZINCZINC000003817776
PDB chain3wce Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wce Squalene synthase as a target for Chagas disease therapeutics.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		F45 Y64 L67 R68 D71 V171 G172 L175 G200 Y270
Binding residue
(residue number reindexed from 1)		F18 Y37 L40 R41 D44 V144 G145 L148 G173 Y243
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y163 R210 R222 F282
Catalytic site (residue number reindexed from 1) Y136 R183 R195 F255
Enzyme Commision number 2.5.1.21: squalene synthase.
Gene Ontology
Molecular Function
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0051996 squalene synthase [NAD(P)H] activity
Biological Process
GO:0008610 lipid biosynthetic process
GO:0009058 biosynthetic process
GO:0045338 farnesyl diphosphate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3wce, PDBe:3wce, PDBj:3wce
PDBsum3wce
PubMed24789335
UniProtQ4CWB4

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